4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide

C11H13BrN4O2 — CID 22929709

IUPAC4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide
SMILESCCOc1cc(CN=[N+]=[N-])c(Br)cc1C(=O)NC
InChIInChI=1S/C11H13BrN4O2/c1-3-18-10-4-7(6-15-16-13)9(12)5-8(10)11(17)14-2/h4-5H,3,6H2,1-2H3,(H,14,17)
InChIKeyLXDZNQSYLJMMIM-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.02
Rot. Bonds5

About 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide

4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide (PubChem CID 22929709) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide
PubChem CID22929709
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide
SMILESCCOc1cc(CN=[N+]=[N-])c(Br)cc1C(=O)NC
InChIInChI=1S/C11H13BrN4O2/c1-3-18-10-4-7(6-15-16-13)9(12)5-8(10)11(17)14-2/h4-5H,3,6H2,1-2H3,(H,14,17)
InChIKeyLXDZNQSYLJMMIM-UHFFFAOYSA-N
XLogP3.02
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide?
The IUPAC name of 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide (CID 22929709) is 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide.
What is the SMILES notation for 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide?
The canonical SMILES for 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide is CCOc1cc(CN=[N+]=[N-])c(Br)cc1C(=O)NC.
What is the InChIKey of 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide?
The InChIKey is LXDZNQSYLJMMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-3-18-10-4-7(6-15-16-13)9(12)5-8(10)11(17)14-2/h4-5H,3,6H2,1-2H3,(H,14,17).
What are the key properties of 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide?
4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide has a molecular weight of 313.16 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-5-bromo-2-ethoxy-N-methylbenzamide is sourced from PubChem (CID 22929709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).